methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate

C32H33ClN2O5 — CID 139942746

About methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate

methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate (PubChem CID 139942746) has the molecular formula C32H33ClN2O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate
• PubChem CID: 139942746
• Molecular Formula: C32H33ClN2O5
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.21
• IUPAC Name: methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C32H33ClN2O5/c1-39-30(37)14-13-28(36)26-6-2-8-29-27(26)21-22(25-7-3-17-34-31(25)40-29)5-4-18-35-19-15-32(38,16-20-35)23-9-11-24(33)12-10-23/h2-3,5-12,17,38H,4,13-16,18-21H2,1H3
• InChIKey: UNQCIUIPLZITNU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate?

The IUPAC name of methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate (CID 139942746) is methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate?

The canonical SMILES for methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.

What is the InChIKey of methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate?

The InChIKey is UNQCIUIPLZITNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O5/c1-39-30(37)14-13-28(36)26-6-2-8-29-27(26)21-22(25-7-3-17-34-31(25)40-29)5-4-18-35-19-15-32(38,16-20-35)23-9-11-24(33)12-10-23/h2-3,5-12,17,38H,4,13-16,18-21H2,1H3.

What are the key properties of methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate?

methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate has a molecular weight of 561.08 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate is sourced from PubChem (CID 139942746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).